(S,E)-N-(9-((3-(2-amino-5-guanidinopentanamido)pro-pyl)amino)nonyl)-4-((4-(dimethylamino)phenyl)diazenyl)-benzamide

ID: ALA4213840

Chembl Id: CHEMBL4213840

PubChem CID: 145964219

Max Phase: Preclinical

Molecular Formula: C33H54N10O2

Molecular Weight: 622.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(/N=N/c2ccc(C(=O)NCCCCCCCCCNCCCNC(=O)[C@@H](N)CCCNC(=N)N)cc2)cc1

Standard InChI:  InChI=1S/C33H54N10O2/c1-43(2)29-19-17-28(18-20-29)42-41-27-15-13-26(14-16-27)31(44)38-23-9-7-5-3-4-6-8-21-37-22-11-25-39-32(45)30(34)12-10-24-40-33(35)36/h13-20,30,37H,3-12,21-25,34H2,1-2H3,(H,38,44)(H,39,45)(H4,35,36,40)/b42-41+/t30-/m0/s1

Standard InChI Key:  SWUHOFOUIXZDID-GVLQSIPYSA-N

Alternative Forms

1. Parent:

   

   ALA4213840

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 622.86

Molecular Weight (Monoisotopic): 622.4431

AlogP: 4.31

#Rotatable Bonds: 23

Polar Surface Area: 186.11

Molecular Species: BASE

HBA: 8

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 12.20

CX LogP: 3.81

CX LogD: -2.20

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.04

Np Likeness Score: -0.35

References

1. Nørager NG, Poulsen MH, Strømgaard K..  (2018)  Controlling Ca2+ Permeable α-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic Acid (AMPA) Receptors with Photochromic Ion Channel Blockers.,  61  (17): [PMID:30125106] [10.1021/acs.jmedchem.8b00756]

Source

Source(1):

• Scientific Literature